Drug Information

Drug ID:  NPD9018
Drug Name:  Leucine
Molecular Formula:  C6H13NO2
Canonical SMILES:  N[C@H](C(=O)O)CC(C)C
Standard InCHI:  "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1"
Standard InCHIKey:  ROHFNLRQFUQHCH-YFKPBYRVSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9018

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC245027
High Similarity 1.0 NPC162620
High Similarity 1.0 NPC62045
High Similarity 1.0 NPC611834
Intermediate Similarity 0.7368 NPC63621
Intermediate Similarity 0.7368 NPC326992
Intermediate Similarity 0.7368 NPC320262
Intermediate Similarity 0.7368 NPC121517
Intermediate Similarity 0.7368 NPC168375
Intermediate Similarity 0.7368 NPC600066
Remote Similarity 0.6957 NPC198215
Remote Similarity 0.6957 NPC489950
Remote Similarity 0.6957 NPC533196
Remote Similarity 0.6818 NPC115358
Remote Similarity 0.6818 NPC296912
Remote Similarity 0.6818 NPC297753
Remote Similarity 0.6818 NPC280452
Remote Similarity 0.6667 NPC118459
Remote Similarity 0.6667 NPC116709
Remote Similarity 0.6667 NPC45410
Remote Similarity 0.6667 NPC21290
Remote Similarity 0.6667 NPC327698
Remote Similarity 0.6667 NPC272614
Remote Similarity 0.6667 NPC7208
Remote Similarity 0.6667 NPC53449
Remote Similarity 0.6667 NPC328956
Remote Similarity 0.6667 NPC489880
Remote Similarity 0.6667 NPC490188
Remote Similarity 0.6667 NPC605942
Remote Similarity 0.6667 NPC611767
Remote Similarity 0.6522 NPC316827
Remote Similarity 0.6522 NPC600338
Remote Similarity 0.65 NPC324808
Remote Similarity 0.65 NPC132307
Remote Similarity 0.65 NPC126925
Remote Similarity 0.65 NPC602461
Remote Similarity 0.65 NPC611850
Remote Similarity 0.6364 NPC84636
Remote Similarity 0.6364 NPC12498
Remote Similarity 0.6364 NPC226027
Remote Similarity 0.6364 NPC89042
Remote Similarity 0.6364 NPC174246
Remote Similarity 0.6364 NPC43204
Remote Similarity 0.6364 NPC607410
Remote Similarity 0.6 NPC181987
Remote Similarity 0.6 NPC316924
Remote Similarity 0.6 NPC312018
Remote Similarity 0.6 NPC602457
Remote Similarity 0.5909 NPC329263
Remote Similarity 0.5909 NPC304470
Remote Similarity 0.5909 NPC309658
Remote Similarity 0.5909 NPC272830
Remote Similarity 0.5909 NPC607953
Remote Similarity 0.5909 NPC525794
Remote Similarity 0.5909 NPC604272
Remote Similarity 0.5833 NPC167986
Remote Similarity 0.5833 NPC188825
Remote Similarity 0.5833 NPC56112
Remote Similarity 0.5833 NPC291186
Remote Similarity 0.5833 NPC493608
Remote Similarity 0.5833 NPC495324
Remote Similarity 0.5833 NPC542276
Remote Similarity 0.5833 NPC609612
Remote Similarity 0.5714 NPC315349
Remote Similarity 0.5714 NPC493325
Remote Similarity 0.5652 NPC292388
Remote Similarity 0.5652 NPC317178
Remote Similarity 0.5652 NPC98163
Remote Similarity 0.5652 NPC264169
Remote Similarity 0.5652 NPC232152
Remote Similarity 0.5652 NPC279901
Remote Similarity 0.5652 NPC325965
Remote Similarity 0.5652 NPC232343
Remote Similarity 0.5652 NPC549559
Remote Similarity 0.5652 NPC572503
Remote Similarity 0.5652 NPC601942
Remote Similarity 0.5652 NPC600228
Remote Similarity 0.56 NPC81865
Remote Similarity 0.5556 NPC210587
Remote Similarity 0.5455 NPC323678
Remote Similarity 0.5417 NPC157215
Remote Similarity 0.5417 NPC49952
Remote Similarity 0.5417 NPC153370
Remote Similarity 0.5417 NPC278244
Remote Similarity 0.5417 NPC319551
Remote Similarity 0.5417 NPC34908
Remote Similarity 0.5417 NPC48965
Remote Similarity 0.5417 NPC136476
Remote Similarity 0.5417 NPC84850
Remote Similarity 0.5417 NPC66343
Remote Similarity 0.5417 NPC246360
Remote Similarity 0.5417 NPC502328
Remote Similarity 0.5417 NPC514618
Remote Similarity 0.5417 NPC556549
Remote Similarity 0.5417 NPC556582
Remote Similarity 0.5385 NPC206122
Remote Similarity 0.5385 NPC320522
Remote Similarity 0.5385 NPC102815
Remote Similarity 0.5385 NPC322254
Remote Similarity 0.5385 NPC542737
Remote Similarity 0.5385 NPC579382
Remote Similarity 0.5357 NPC109494
Remote Similarity 0.5238 NPC237525
Remote Similarity 0.5238 NPC326212
Remote Similarity 0.5238 NPC4347
Remote Similarity 0.5217 NPC196676
Remote Similarity 0.5217 NPC270805
Remote Similarity 0.5217 NPC317541
Remote Similarity 0.5217 NPC93888
Remote Similarity 0.5217 NPC245028
Remote Similarity 0.5217 NPC325741
Remote Similarity 0.5217 NPC523298
Remote Similarity 0.5217 NPC604873
Remote Similarity 0.52 NPC56867
Remote Similarity 0.52 NPC255204
Remote Similarity 0.52 NPC137958
Remote Similarity 0.52 NPC140872
Remote Similarity 0.52 NPC190385
Remote Similarity 0.52 NPC93081
Remote Similarity 0.52 NPC324453
Remote Similarity 0.52 NPC291473
Remote Similarity 0.52 NPC326391
Remote Similarity 0.52 NPC140823
Remote Similarity 0.52 NPC273330
Remote Similarity 0.52 NPC168081
Remote Similarity 0.52 NPC257948
Remote Similarity 0.52 NPC578806
Remote Similarity 0.52 NPC608365
Remote Similarity 0.52 NPC608456
Remote Similarity 0.52 NPC608545
Remote Similarity 0.52 NPC611983
Remote Similarity 0.5185 NPC295652
Remote Similarity 0.5185 NPC130212
Remote Similarity 0.5185 NPC503462
Remote Similarity 0.5185 NPC509055
Remote Similarity 0.5185 NPC529006
Remote Similarity 0.5185 NPC592515
Remote Similarity 0.5172 NPC288010
Remote Similarity 0.5172 NPC106430
Remote Similarity 0.5172 NPC513992

Drug Structure

External Identifiers

TTD  
DrugBank   DB00149
ChEMBL   CHEMBL291962
IUPHAR/BPS  
PharmaGKB   PA450197
KEGG Drug   D00030
PubChem CID   0
ChEBI   57427
CAS Number  61-90-5

Drug Properties

Molecular Weight  131.09
ALogP  -0.3183
MLogP  1.79
XLogP  -1.389
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0